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Ce(ErRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3247031 · Space group: Immm (#71)

Basic Information

Formula
Ce(ErRu)2
MP-ID
mp-3247031
Elements
3
Sites
5
Density
10.2204
g/cm³
Volume
109.96
ų
Cell a
5.7639
Å
Cell b
5.7639
Å
Cell c
5.7639
Å
α Angle
137.95
°
β Angle
118.24
°
γ Angle
77.54
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.76 4.4939 6.9 (1,1,-1)
23.68 3.7569 2.0 (0,1,0)
26.29 3.3896 18.8 (1,-1,0)
30.21 2.9583 14.3 (1,-1,1)
33.10 2.7061 100.0 (2,0,-1)
33.53 2.6728 56.8 (1,2,-2)
36.36 2.4710 23.9 (0,2,-2)
37.05 2.4262 31.9 (1,2,-1)
38.74 2.3242 22.8 (1,-2,1)
38.74 2.3242 68.5 (2,-1,0)
40.13 2.2470 13.1 (2,2,-2)
43.78 2.0677 34.2 (1,-1,-1)
48.46 1.8784 1.1 (0,2,0)
48.62 1.8728 2.6 (2,2,-3)
51.32 1.7802 4.8 (2,-2,1)
53.26 1.7199 3.0 (2,3,-3)
54.11 1.6948 5.8 (2,-2,0)
55.52 1.6550 18.1 (1,-3,2)
55.76 1.6486 4.7 (2,3,-2)
55.81 1.6473 8.1 (0,3,-3)
55.81 1.6473 8.1 (3,0,0)
56.25 1.6355 6.5 (0,3,-1)
56.25 1.6355 19.6 (2,1,-3)
58.18 1.5858 3.0 (1,-3,1)
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Energy Properties

Formation Energy/atom
-0.48094
eV/atom
Energy/atom
-30.38905
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.3891
eV/atom
Volume/atom
21.99
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.8246
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.713%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4919
smaller = more stable mixing
VEC
8.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.504
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
Er-rich Multi-Component
Matrix Element
Er · 0.400

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3247031
Reference Citation

The crystal structure and related material properties of Ce(ErRu)2 were obtained from the Materials Project database (MP-ID: mp-3247031, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ce(ErRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76390198
_cell_length_b   5.76390240
_cell_length_c   5.76390229
_cell_angle_alpha   137.95469402
_cell_angle_beta   118.23852514
_cell_angle_gamma   77.53995738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(ErRu)2
_chemical_formula_sum   'Ce1 Er2 Ru2'
_cell_volume   109.95778746
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ce  Ce0  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er1  1  0.69046205  0.19046305  0.50000000  1.0
  Er  Er2  1  0.30953695  0.80953695  0.50000000  1.0
  Ru  Ru3  1  0.74131007  0.50000000  0.24131007  1.0
  Ru  Ru4  1  0.25868893  0.50000000  0.75868893  1.0
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